CONFLIST BPH        BPHBK BPH01 BPH-1 

NATOM    BPHBK      5
NATOM    BPH01      80
NATOM    BPH-1      80

IATOM    BPHBK  C1  0
IATOM    BPHBK  C2  1
IATOM    BPHBK  C3  2
IATOM    BPHBK  C4  3
IATOM    BPHBK  C5  4
IATOM    BPH01  CHA 0
IATOM    BPH01  CHB 1
IATOM    BPH01  CHC 2
IATOM    BPH01  CHD 3
IATOM    BPH01  HHB 4
IATOM    BPH01  HHC 5
IATOM    BPH01  HHD 6
IATOM    BPH01  N A 7
IATOM    BPH01  C1A 8
IATOM    BPH01  C2A 9
IATOM    BPH01  C3A 10
IATOM    BPH01  C4A 11
IATOM    BPH01  CMA 12
IATOM    BPH01  CAA 13
IATOM    BPH01  CBA 14
IATOM    BPH01  CGA 15
IATOM    BPH01  O1A 16
IATOM    BPH01  O2A 17
IATOM    BPH01 1HMA 18
IATOM    BPH01 2HMA 19
IATOM    BPH01 3HMA 20
IATOM    BPH01  H2A 21
IATOM    BPH01  H3A 22
IATOM    BPH01 1HAA 23
IATOM    BPH01 2HAA 24
IATOM    BPH01 1HBA 25
IATOM    BPH01 2HBA 26
IATOM    BPH01  N B 27
IATOM    BPH01  C1B 28
IATOM    BPH01  C2B 29
IATOM    BPH01  C3B 30
IATOM    BPH01  C4B 31
IATOM    BPH01  CMB 32
IATOM    BPH01  CAB 33
IATOM    BPH01  CBB 34
IATOM    BPH01  OBB 35
IATOM    BPH01  HNB 36
IATOM    BPH01 1HMB 37
IATOM    BPH01 2HMB 38
IATOM    BPH01 3HMB 39
IATOM    BPH01 1HBB 40
IATOM    BPH01 2HBB 41
IATOM    BPH01 3HBB 42
IATOM    BPH01  N C 43
IATOM    BPH01  C1C 44
IATOM    BPH01  C2C 45
IATOM    BPH01  C3C 46
IATOM    BPH01  C4C 47
IATOM    BPH01  CMC 48
IATOM    BPH01  CAC 49
IATOM    BPH01  CBC 50
IATOM    BPH01 1HMC 51
IATOM    BPH01 2HMC 52
IATOM    BPH01 3HMC 53
IATOM    BPH01  HAC 54
IATOM    BPH01  H2C 55
IATOM    BPH01 1HBC 56
IATOM    BPH01 2HBC 57
IATOM    BPH01 3HBC 58
IATOM    BPH01  N D 59
IATOM    BPH01  C1D 60
IATOM    BPH01  C2D 61
IATOM    BPH01  C3D 62
IATOM    BPH01  C4D 63
IATOM    BPH01  CMD 64
IATOM    BPH01  CAD 65
IATOM    BPH01  OBD 66
IATOM    BPH01  CBD 67
IATOM    BPH01  CGD 68
IATOM    BPH01  O1D 69
IATOM    BPH01  O2D 70
IATOM    BPH01  CED 71
IATOM    BPH01  HND 72
IATOM    BPH01 1HMD 73
IATOM    BPH01 2HMD 74
IATOM    BPH01 3HMD 75
IATOM    BPH01  HBD 76
IATOM    BPH01 1HED 77
IATOM    BPH01 2HED 78
IATOM    BPH01 3HED 79
IATOM    BPH-1  CHA 0
IATOM    BPH-1  CHB 1
IATOM    BPH-1  CHC 2
IATOM    BPH-1  CHD 3
IATOM    BPH-1  HHB 4
IATOM    BPH-1  HHC 5
IATOM    BPH-1  HHD 6
IATOM    BPH-1  N A 7
IATOM    BPH-1  C1A 8
IATOM    BPH-1  C2A 9
IATOM    BPH-1  C3A 10
IATOM    BPH-1  C4A 11
IATOM    BPH-1  CMA 12
IATOM    BPH-1  CAA 13
IATOM    BPH-1  CBA 14
IATOM    BPH-1  CGA 15
IATOM    BPH-1  O1A 16
IATOM    BPH-1  O2A 17
IATOM    BPH-1 1HMA 18
IATOM    BPH-1 2HMA 19
IATOM    BPH-1 3HMA 20
IATOM    BPH-1  H2A 21
IATOM    BPH-1  H3A 22
IATOM    BPH-1 1HAA 23
IATOM    BPH-1 2HAA 24
IATOM    BPH-1 1HBA 25
IATOM    BPH-1 2HBA 26
IATOM    BPH-1  N B 27
IATOM    BPH-1  C1B 28
IATOM    BPH-1  C2B 29
IATOM    BPH-1  C3B 30
IATOM    BPH-1  C4B 31
IATOM    BPH-1  CMB 32
IATOM    BPH-1  CAB 33
IATOM    BPH-1  CBB 34
IATOM    BPH-1  OBB 35
IATOM    BPH-1  HNB 36
IATOM    BPH-1 1HMB 37
IATOM    BPH-1 2HMB 38
IATOM    BPH-1 3HMB 39
IATOM    BPH-1 1HBB 40
IATOM    BPH-1 2HBB 41
IATOM    BPH-1 3HBB 42
IATOM    BPH-1  N C 43
IATOM    BPH-1  C1C 44
IATOM    BPH-1  C2C 45
IATOM    BPH-1  C3C 46
IATOM    BPH-1  C4C 47
IATOM    BPH-1  CMC 48
IATOM    BPH-1  CAC 49
IATOM    BPH-1  CBC 50
IATOM    BPH-1 1HMC 51
IATOM    BPH-1 2HMC 52
IATOM    BPH-1 3HMC 53
IATOM    BPH-1  HAC 54
IATOM    BPH-1  H2C 55
IATOM    BPH-1 1HBC 56
IATOM    BPH-1 2HBC 57
IATOM    BPH-1 3HBC 58
IATOM    BPH-1  N D 59
IATOM    BPH-1  C1D 60
IATOM    BPH-1  C2D 61
IATOM    BPH-1  C3D 62
IATOM    BPH-1  C4D 63
IATOM    BPH-1  CMD 64
IATOM    BPH-1  CAD 65
IATOM    BPH-1  OBD 66
IATOM    BPH-1  CBD 67
IATOM    BPH-1  CGD 68
IATOM    BPH-1  O1D 69
IATOM    BPH-1  O2D 70
IATOM    BPH-1  CED 71
IATOM    BPH-1  HND 72
IATOM    BPH-1 1HMD 73
IATOM    BPH-1 2HMD 74
IATOM    BPH-1 3HMD 75
IATOM    BPH-1  HBD 76
IATOM    BPH-1 1HED 77
IATOM    BPH-1 2HED 78
IATOM    BPH-1 3HED 79

ATOMNAME BPHBK    0  C1 
ATOMNAME BPHBK    1  C2 
ATOMNAME BPHBK    2  C3 
ATOMNAME BPHBK    3  C4 
ATOMNAME BPHBK    4  C5 
ATOMNAME BPH01    0  CHA
ATOMNAME BPH01    1  CHB
ATOMNAME BPH01    2  CHC
ATOMNAME BPH01    3  CHD
ATOMNAME BPH01    4  HHB
ATOMNAME BPH01    5  HHC
ATOMNAME BPH01    6  HHD
ATOMNAME BPH01    7  N A
ATOMNAME BPH01    8  C1A
ATOMNAME BPH01    9  C2A
ATOMNAME BPH01   10  C3A
ATOMNAME BPH01   11  C4A
ATOMNAME BPH01   12  CMA
ATOMNAME BPH01   13  CAA
ATOMNAME BPH01   14  CBA
ATOMNAME BPH01   15  CGA
ATOMNAME BPH01   16  O1A
ATOMNAME BPH01   17  O2A
ATOMNAME BPH01   18 1HMA
ATOMNAME BPH01   19 2HMA
ATOMNAME BPH01   20 3HMA
ATOMNAME BPH01   21  H2A
ATOMNAME BPH01   22  H3A
ATOMNAME BPH01   23 1HAA
ATOMNAME BPH01   24 2HAA
ATOMNAME BPH01   25 1HBA
ATOMNAME BPH01   26 2HBA
ATOMNAME BPH01   27  N B
ATOMNAME BPH01   28  C1B
ATOMNAME BPH01   29  C2B
ATOMNAME BPH01   30  C3B
ATOMNAME BPH01   31  C4B
ATOMNAME BPH01   32  CMB
ATOMNAME BPH01   33  CAB
ATOMNAME BPH01   34  CBB
ATOMNAME BPH01   35  OBB
ATOMNAME BPH01   36  HNB
ATOMNAME BPH01   37 1HMB
ATOMNAME BPH01   38 2HMB
ATOMNAME BPH01   39 3HMB
ATOMNAME BPH01   40 1HBB
ATOMNAME BPH01   41 2HBB
ATOMNAME BPH01   42 3HBB
ATOMNAME BPH01   43  N C
ATOMNAME BPH01   44  C1C
ATOMNAME BPH01   45  C2C
ATOMNAME BPH01   46  C3C
ATOMNAME BPH01   47  C4C
ATOMNAME BPH01   48  CMC
ATOMNAME BPH01   49  CAC
ATOMNAME BPH01   50  CBC
ATOMNAME BPH01   51 1HMC
ATOMNAME BPH01   52 2HMC
ATOMNAME BPH01   53 3HMC
ATOMNAME BPH01   54  HAC
ATOMNAME BPH01   55  H2C
ATOMNAME BPH01   56 1HBC
ATOMNAME BPH01   57 2HBC
ATOMNAME BPH01   58 3HBC
ATOMNAME BPH01   59  N D
ATOMNAME BPH01   60  C1D
ATOMNAME BPH01   61  C2D
ATOMNAME BPH01   62  C3D
ATOMNAME BPH01   63  C4D
ATOMNAME BPH01   64  CMD
ATOMNAME BPH01   65  CAD
ATOMNAME BPH01   66  OBD
ATOMNAME BPH01   67  CBD
ATOMNAME BPH01   68  CGD
ATOMNAME BPH01   69  O1D
ATOMNAME BPH01   70  O2D
ATOMNAME BPH01   71  CED
ATOMNAME BPH01   72  HND
ATOMNAME BPH01   73 1HMD
ATOMNAME BPH01   74 2HMD
ATOMNAME BPH01   75 3HMD
ATOMNAME BPH01   76  HBD
ATOMNAME BPH01   77 1HED
ATOMNAME BPH01   78 2HED
ATOMNAME BPH01   79 3HED
ATOMNAME BPH-1    0  CHA
ATOMNAME BPH-1    1  CHB
ATOMNAME BPH-1    2  CHC
ATOMNAME BPH-1    3  CHD
ATOMNAME BPH-1    4  HHB
ATOMNAME BPH-1    5  HHC
ATOMNAME BPH-1    6  HHD
ATOMNAME BPH-1    7  N A
ATOMNAME BPH-1    8  C1A
ATOMNAME BPH-1    9  C2A
ATOMNAME BPH-1   10  C3A
ATOMNAME BPH-1   11  C4A
ATOMNAME BPH-1   12  CMA
ATOMNAME BPH-1   13  CAA
ATOMNAME BPH-1   14  CBA
ATOMNAME BPH-1   15  CGA
ATOMNAME BPH-1   16  O1A
ATOMNAME BPH-1   17  O2A
ATOMNAME BPH-1   18 1HMA
ATOMNAME BPH-1   19 2HMA
ATOMNAME BPH-1   20 3HMA
ATOMNAME BPH-1   21  H2A
ATOMNAME BPH-1   22  H3A
ATOMNAME BPH-1   23 1HAA
ATOMNAME BPH-1   24 2HAA
ATOMNAME BPH-1   25 1HBA
ATOMNAME BPH-1   26 2HBA
ATOMNAME BPH-1   27  N B
ATOMNAME BPH-1   28  C1B
ATOMNAME BPH-1   29  C2B
ATOMNAME BPH-1   30  C3B
ATOMNAME BPH-1   31  C4B
ATOMNAME BPH-1   32  CMB
ATOMNAME BPH-1   33  CAB
ATOMNAME BPH-1   34  CBB
ATOMNAME BPH-1   35  OBB
ATOMNAME BPH-1   36  HNB
ATOMNAME BPH-1   37 1HMB
ATOMNAME BPH-1   38 2HMB
ATOMNAME BPH-1   39 3HMB
ATOMNAME BPH-1   40 1HBB
ATOMNAME BPH-1   41 2HBB
ATOMNAME BPH-1   42 3HBB
ATOMNAME BPH-1   43  N C
ATOMNAME BPH-1   44  C1C
ATOMNAME BPH-1   45  C2C
ATOMNAME BPH-1   46  C3C
ATOMNAME BPH-1   47  C4C
ATOMNAME BPH-1   48  CMC
ATOMNAME BPH-1   49  CAC
ATOMNAME BPH-1   50  CBC
ATOMNAME BPH-1   51 1HMC
ATOMNAME BPH-1   52 2HMC
ATOMNAME BPH-1   53 3HMC
ATOMNAME BPH-1   54  HAC
ATOMNAME BPH-1   55  H2C
ATOMNAME BPH-1   56 1HBC
ATOMNAME BPH-1   57 2HBC
ATOMNAME BPH-1   58 3HBC
ATOMNAME BPH-1   59  N D
ATOMNAME BPH-1   60  C1D
ATOMNAME BPH-1   61  C2D
ATOMNAME BPH-1   62  C3D
ATOMNAME BPH-1   63  C4D
ATOMNAME BPH-1   64  CMD
ATOMNAME BPH-1   65  CAD
ATOMNAME BPH-1   66  OBD
ATOMNAME BPH-1   67  CBD
ATOMNAME BPH-1   68  CGD
ATOMNAME BPH-1   69  O1D
ATOMNAME BPH-1   70  O2D
ATOMNAME BPH-1   71  CED
ATOMNAME BPH-1   72  HND
ATOMNAME BPH-1   73 1HMD
ATOMNAME BPH-1   74 2HMD
ATOMNAME BPH-1   75 3HMD
ATOMNAME BPH-1   76  HBD
ATOMNAME BPH-1   77 1HED
ATOMNAME BPH-1   78 2HED
ATOMNAME BPH-1   79 3HED






#Parameter file for BPH
#zhenyu zhu 12/15/03

#1.Basic Conformer Informatsp3: name, pka, em, rxn.
#23456789A123456789B123456789C
PROTON   BPH01      0
PROTON   BPH-1      -1
PKA      BPH01      0.0
PKA      BPH-1      40.0
ELECTRON BPH01      0
ELECTRON BPH-1      0
EM       BPH01      0.0
EM       BPH-1      0.0
RXN      BPH01      -4.67
RXN      BPH-1      -21.46

#2.Structure Connectivity
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn
#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|----|----|
CONNECT  BPHBK  C1  sp2       0     O2A 0     C2 
CONNECT  BPHBK  C2  sp2       0     C1  0     C3 
CONNECT  BPHBK  C3  sp3       0     C2  0     C4  0     C5 
CONNECT  BPHBK  C4  s         0     C3 
CONNECT  BPHBK  C5  s         0     C3 

#BPH01----------------------------------------------------------------
CONNECT  BPH01  CHA sp2       0     C4D 0     C1A 0     CBD
CONNECT  BPH01  CHB sp2       0     C4A 0     C1B 0     HHB
CONNECT  BPH01  CHC sp2       0     C4B 0     C1C 0     HHC
CONNECT  BPH01  CHD sp2       0     C4C 0     C1D 0     HHD
CONNECT  BPH01  HHB s         0     CHB
CONNECT  BPH01  HHC s         0     CHC
CONNECT  BPH01  HHD s         0     CHD

#Group N A
CONNECT  BPH01  N A sp2       0     C1A 0     C4A
CONNECT  BPH01  C1A sp2       0     N A 0     CHA 0     C2A
CONNECT  BPH01  C2A sp3       0     C1A 0     C3A 0     CAA 0     H2A
CONNECT  BPH01  C3A sp3       0     C2A 0     CMA 0     C4A 0     H3A
CONNECT  BPH01  C4A sp2       0     C3A 0     CHB 0     N A
CONNECT  BPH01  CMA sp3       0     C3A 0    1HMA 0    2HMA 0    3HMA
CONNECT  BPH01  CAA sp3       0     C2A 0     CBA 0    1HAA 0    2HAA
CONNECT  BPH01  CBA sp3       0     CAA 0     CGA 0    1HBA 0    2HBA
CONNECT  BPH01  CGA sp2       0     CBA 0     O1A 0     O2A
CONNECT  BPH01  O1A s         0     CGA 
CONNECT  BPH01  O2A sp3       0     CGA 0     C1 

CONNECT  BPH01 1HMA s         0     CMA
CONNECT  BPH01 2HMA s         0     CMA
CONNECT  BPH01 3HMA s         0     CMA
CONNECT  BPH01  H2A s         0     C2A
CONNECT  BPH01  H3A s         0     C3A
CONNECT  BPH01 1HAA s         0     CAA
CONNECT  BPH01 2HAA s         0     CAA
CONNECT  BPH01 1HBA s         0     CBA
CONNECT  BPH01 2HBA s         0     CBA

#Group N B
CONNECT  BPH01  N B sp2       0     C1B 0     C4B 0     HNB  
CONNECT  BPH01  C1B sp2       0     N B 0     CHB 0     C2B
CONNECT  BPH01  C2B sp2       0     C1B 0     CMB 0     C3B
CONNECT  BPH01  C3B sp2       0     C2B 0     CAB 0     C4B
CONNECT  BPH01  C4B sp2       0     C3B 0     CHC 0     N B
CONNECT  BPH01  CMB sp3       0     C2B 0    1HMB 0    2HMB 0    3HMB
CONNECT  BPH01  CAB sp2       0     C3B 0     CBB 0     OBB
CONNECT  BPH01  CBB sp3       0     CAB 0    1HBB 0    2HBB 0    3HBB
CONNECT  BPH01  OBB s         0     CAB

CONNECT  BPH01  HNB s         0     N B
CONNECT  BPH01 1HMB s         0     CMB
CONNECT  BPH01 2HMB s         0     CMB
CONNECT  BPH01 3HMB s         0     CMB
CONNECT  BPH01 1HBB s         0     CBB
CONNECT  BPH01 2HBB s         0     CBB
CONNECT  BPH01 3HBB s         0     CBB

#Group N C
CONNECT  BPH01  N C sp2       0     C1C 0     C4C
CONNECT  BPH01  C1C sp2       0     N C 0     CHC 0     C2C
CONNECT  BPH01  C2C sp3       0     C1C 0     CMC 0     C3C 0     H2C
CONNECT  BPH01  C3C sp2       0     C2C 0     CAC 0     C4C
CONNECT  BPH01  C4C sp2       0     C3C 0     CHD 0     N C
CONNECT  BPH01  CMC sp3       0     C2C 0    1HMC 0    2HMC 0    3HMC
CONNECT  BPH01  CAC sp2       0     C3C 0     CBC 0     HAC
CONNECT  BPH01  CBC sp3       0     CAC 0    1HBC 0    2HBC 0    3HBC

CONNECT  BPH01 1HMC s         0     CMC
CONNECT  BPH01 2HMC s         0     CMC
CONNECT  BPH01 3HMC s         0     CMC
CONNECT  BPH01  HAC s         0     CAC
CONNECT  BPH01  H2C s         0     C2C
CONNECT  BPH01 1HBC s         0     CBC
CONNECT  BPH01 2HBC s         0     CBC
CONNECT  BPH01 3HBC s         0     CBC


#Group N D
CONNECT  BPH01  N D sp2       0     C1D 0     C4D 0     HND
CONNECT  BPH01  C1D sp2       0     N D 0     CHD 0     C2D
CONNECT  BPH01  C2D sp2       0     C1D 0     CMD 0     C3D
CONNECT  BPH01  C3D sp2       0     C2D 0     C4D 0     CAD
CONNECT  BPH01  C4D sp2       0     C3D 0     CHA 0     N D
CONNECT  BPH01  CMD sp3       0     C2D 0    1HMD 0    2HMD 0    3HMD
CONNECT  BPH01  CAD sp2       0     C3D 0     OBD 0     CBD
CONNECT  BPH01  OBD s         0     CAD 
CONNECT  BPH01  CBD sp3       0     CHA 0     CAD 0     CGD 0     HBD
CONNECT  BPH01  CGD sp2       0     CBD 0     O1D 0     O2D
CONNECT  BPH01  O1D s         0     CGD 
CONNECT  BPH01  O2D sp2       0     CGD 0     CED
CONNECT  BPH01  CED sp3       0     O2D 0    1HED 0    2HED 0    3HED

CONNECT  BPH01  HND s         0     N D
CONNECT  BPH01 1HMD s         0     CMD
CONNECT  BPH01 2HMD s         0     CMD
CONNECT  BPH01 3HMD s         0     CMD
CONNECT  BPH01  HBD s         0     CBD
CONNECT  BPH01 1HED s         0     CED
CONNECT  BPH01 2HED s         0     CED
CONNECT  BPH01 3HED s         0     CED


#BPH-1 ---------------------------------------------------------------
CONNECT  BPH-1  CHA sp2       0     C4D 0     C1A 0     CBD
CONNECT  BPH-1  CHB sp2       0     C4A 0     C1B 0     HHB
CONNECT  BPH-1  CHC sp2       0     C4B 0     C1C 0     HHC
CONNECT  BPH-1  CHD sp2       0     C4C 0     C1D 0     HHD
CONNECT  BPH-1  HHB s         0     CHB
CONNECT  BPH-1  HHC s         0     CHC
CONNECT  BPH-1  HHD s         0     CHD

#Group N A
CONNECT  BPH-1  N A sp2       0     C1A 0     C4A
CONNECT  BPH-1  C1A sp2       0     N A 0     CHA 0     C2A
CONNECT  BPH-1  C2A sp3       0     C1A 0     C3A 0     CAA 0     H2A
CONNECT  BPH-1  C3A sp3       0     C2A 0     CMA 0     C4A 0     H3A
CONNECT  BPH-1  C4A sp2       0     C3A 0     CHB 0     N A
CONNECT  BPH-1  CMA sp3       0     C3A 0    1HMA 0    2HMA 0    3HMA
CONNECT  BPH-1  CAA sp3       0     C2A 0     CBA 0    1HAA 0    2HAA
CONNECT  BPH-1  CBA sp3       0     CAA 0     CGA 0    1HBA 0    2HBA
CONNECT  BPH-1  CGA sp2       0     CBA 0     O1A 0     O2A
CONNECT  BPH-1  O1A s         0     CGA 
CONNECT  BPH-1  O2A sp3       0     CGA 0     C1 

CONNECT  BPH-1 1HMA s         0     CMA
CONNECT  BPH-1 2HMA s         0     CMA
CONNECT  BPH-1 3HMA s         0     CMA
CONNECT  BPH-1  H2A s         0     C2A
CONNECT  BPH-1  H3A s         0     C3A
CONNECT  BPH-1 1HAA s         0     CAA
CONNECT  BPH-1 2HAA s         0     CAA
CONNECT  BPH-1 1HBA s         0     CBA
CONNECT  BPH-1 2HBA s         0     CBA

#Group N B
CONNECT  BPH-1  N B sp2       0     C1B 0     C4B 0     HNB
CONNECT  BPH-1  C1B sp2       0     N B 0     CHB 0     C2B
CONNECT  BPH-1  C2B sp2       0     C1B 0     CMB 0     C3B
CONNECT  BPH-1  C3B sp2       0     C2B 0     CAB 0     C4B
CONNECT  BPH-1  C4B sp2       0     C3B 0     CHC 0     N B
CONNECT  BPH-1  CMB sp3       0     C2B 0    1HMB 0    2HMB 0    3HMB
CONNECT  BPH-1  CAB sp2       0     C3B 0     CBB 0     OBB
CONNECT  BPH-1  CBB sp3       0     CAB 0    1HBB 0    2HBB 0    3HBB
CONNECT  BPH-1  OBB s         0     CAB

CONNECT  BPH-1  HNB s         0     N B
CONNECT  BPH-1 1HMB s         0     CMB
CONNECT  BPH-1 2HMB s         0     CMB
CONNECT  BPH-1 3HMB s         0     CMB
CONNECT  BPH-1 1HBB s         0     CBB
CONNECT  BPH-1 2HBB s         0     CBB
CONNECT  BPH-1 3HBB s         0     CBB

#Group N C
CONNECT  BPH-1  N C sp2       0     C1C 0     C4C
CONNECT  BPH-1  C1C sp2       0     N C 0     CHC 0     C2C
CONNECT  BPH-1  C2C sp3       0     C1C 0     CMC 0     C3C 0     H2C
CONNECT  BPH-1  C3C sp2       0     C2C 0     CAC 0     C4C
CONNECT  BPH-1  C4C sp2       0     C3C 0     CHD 0     N C
CONNECT  BPH-1  CMC sp3       0     C2C 0    1HMC 0    2HMC 0    3HMC
CONNECT  BPH-1  CAC sp2       0     C3C 0     CBC 0     HAC
CONNECT  BPH-1  CBC sp3       0     CAC 0    1HBC 0    2HBC 0    3HBC

CONNECT  BPH-1 1HMC s         0     CMC
CONNECT  BPH-1 2HMC s         0     CMC
CONNECT  BPH-1 3HMC s         0     CMC
CONNECT  BPH-1  HAC s         0     CAC
CONNECT  BPH-1  H2C s         0     C2C
CONNECT  BPH-1 1HBC s         0     CBC
CONNECT  BPH-1 2HBC s         0     CBC
CONNECT  BPH-1 3HBC s         0     CBC


#Group N D
CONNECT  BPH-1  N D sp2       0     C1D 0     C4D 0     HND
CONNECT  BPH-1  C1D sp2       0     N D 0     CHD 0     C2D
CONNECT  BPH-1  C2D sp2       0     C1D 0     CMD 0     C3D
CONNECT  BPH-1  C3D sp2       0     C2D 0     C4D 0     CAD
CONNECT  BPH-1  C4D sp2       0     C3D 0     CHA 0     N D
CONNECT  BPH-1  CMD sp3       0     C2D 0    1HMD 0    2HMD 0    3HMD
CONNECT  BPH-1  CAD sp2       0     C3D 0     OBD 0     CBD
CONNECT  BPH-1  OBD s         0     CAD 
CONNECT  BPH-1  CBD sp3       0     CHA 0     CAD 0     CGD 0     HBD
CONNECT  BPH-1  CGD sp2       0     CBD 0     O1D 0     O2D
CONNECT  BPH-1  O1D s         0     CGD 
CONNECT  BPH-1  O2D sp2       0     CGD 0     CED
CONNECT  BPH-1  CED sp3       0     O2D 0    1HED 0    2HED 0    3HED

CONNECT  BPH-1  HND s         0     N D
CONNECT  BPH-1 1HMD s         0     CMD
CONNECT  BPH-1 2HMD s         0     CMD
CONNECT  BPH-1 3HMD s         0     CMD
CONNECT  BPH-1  HBD s         0     CBD
CONNECT  BPH-1 1HED s         0     CED
CONNECT  BPH-1 2HED s         0     CED
CONNECT  BPH-1 3HED s         0     CED


#3.Atom Parameters: Partial Charges and Radii
#23456789A123456789B123456789C
RADIUS   BPH    N A 1.50
RADIUS   BPH    N B 1.50
RADIUS   BPH    N C 1.50
RADIUS   BPH    N D 1.50

RADIUS   BPH    C1  1.80
RADIUS   BPH    C2  1.80
RADIUS   BPH    C3  1.80 
RADIUS   BPH    C4  1.80
RADIUS   BPH    C5  1.80
RADIUS   BPH    CHA 1.80
RADIUS   BPH    CHB 1.80
RADIUS   BPH    CHC 1.80
RADIUS   BPH    CHD 1.80
RADIUS   BPH    C1A 1.80
RADIUS   BPH    C2A 1.80
RADIUS   BPH    C3A 1.80
RADIUS   BPH    C4A 1.80
RADIUS   BPH    CMA 1.80
RADIUS   BPH    CAA 1.80
RADIUS   BPH    CBA 1.80
RADIUS   BPH    CGA 1.80
RADIUS   BPH    C1B 1.80
RADIUS   BPH    C2B 1.80
RADIUS   BPH    C3B 1.80
RADIUS   BPH    C4B 1.80
RADIUS   BPH    CMB 1.80
RADIUS   BPH    CAB 1.80
RADIUS   BPH    CBB 1.80
RADIUS   BPH    C1C 1.80
RADIUS   BPH    C2C 1.80
RADIUS   BPH    C3C 1.80
RADIUS   BPH    C4C 1.80
RADIUS   BPH    CMC 1.80
RADIUS   BPH    CAC 1.80
RADIUS   BPH    CBC 1.80
RADIUS   BPH    C1D 1.80
RADIUS   BPH    C2D 1.80
RADIUS   BPH    C3D 1.80
RADIUS   BPH    C4D 1.80
RADIUS   BPH    CMD 1.80
RADIUS   BPH    CAD 1.80
RADIUS   BPH    CBD 1.80
RADIUS   BPH    CGD 1.80
RADIUS   BPH    CED 1.80

RADIUS   BPH    O1A 1.60
RADIUS   BPH    O2A 1.60
RADIUS   BPH    OBB 1.60
RADIUS   BPH    OBD 1.60
RADIUS   BPH    O1D 1.60
RADIUS   BPH    O2D 1.60

RADIUS   BPH    HNB 1.20
RADIUS   BPH    HND 1.20
RADIUS   BPH    HHB 1.20
RADIUS   BPH    HHC 1.20
RADIUS   BPH    HHD 1.20
RADIUS   BPH   1HMA 1.20
RADIUS   BPH   2HMA 1.20
RADIUS   BPH   3HMA 1.20
RADIUS   BPH    H2A 1.20
RADIUS   BPH    H3A 1.20
RADIUS   BPH   1HAA 1.20
RADIUS   BPH   2HAA 1.20
RADIUS   BPH   1HBA 1.20
RADIUS   BPH   2HBA 1.20
RADIUS   BPH   1HMB 1.20
RADIUS   BPH   2HMB 1.20
RADIUS   BPH   3HMB 1.20
RADIUS   BPH   1HBB 1.20
RADIUS   BPH   2HBB 1.20
RADIUS   BPH   3HBB 1.20
RADIUS   BPH   1HMC 1.20
RADIUS   BPH   2HMC 1.20
RADIUS   BPH   3HMC 1.20
RADIUS   BPH    HAC 1.20
RADIUS   BPH    H2C 1.20
RADIUS   BPH   1HBC 1.20
RADIUS   BPH   2HBC 1.20
RADIUS   BPH   3HBC 1.20
RADIUS   BPH   1HMD 1.20
RADIUS   BPH   2HMD 1.20
RADIUS   BPH   3HMD 1.20
RADIUS   BPH    HBD 1.20
RADIUS   BPH   1HED 1.20
RADIUS   BPH   2HED 1.20
RADIUS   BPH   3HED 1.20

#23456789A123456789B123456789C
#Backbone------------------
CHARGE   BPHBK  C1    0.000
CHARGE   BPHBK  C2    0.000
CHARGE   BPHBK  C3    0.000 
CHARGE   BPHBK  C4    0.000
CHARGE   BPHBK  C5    0.000
#BPH01---------------------
CHARGE   BPH01  CHB   0.019
CHARGE   BPH01  HHB   0.000
CHARGE   BPH01  C1B   0.078
CHARGE   BPH01  C2B  -0.001
CHARGE   BPH01  CMB  -0.291
CHARGE   BPH01 1HMB   0.097
CHARGE   BPH01 2HMB   0.097
CHARGE   BPH01 3HMB   0.097
CHARGE   BPH01  C3B  -0.012
CHARGE   BPH01  CAB   0.220
CHARGE   BPH01  CBB  -0.291
CHARGE   BPH01 1HBB   0.097
CHARGE   BPH01 2HBB   0.097
CHARGE   BPH01 3HBB   0.097
CHARGE   BPH01  OBB  -0.287
CHARGE   BPH01  C4B   0.101
CHARGE   BPH01  N B  -0.194
CHARGE   BPH01  CHC   0.019
CHARGE   BPH01  HHC   0.000
CHARGE   BPH01  C1C   0.052
CHARGE   BPH01  C2C  -0.097
CHARGE   BPH01  H2C   0.097
CHARGE   BPH01  CMC  -0.291
CHARGE   BPH01 1HMC   0.097
CHARGE   BPH01 2HMC   0.097
CHARGE   BPH01 3HMC   0.097
CHARGE   BPH01  C3C   0.000
CHARGE   BPH01  CAC  -0.097
CHARGE   BPH01  HAC   0.097
CHARGE   BPH01  CBC  -0.291
CHARGE   BPH01 1HBC   0.097
CHARGE   BPH01 2HBC   0.097
CHARGE   BPH01 3HBC   0.097
CHARGE   BPH01  C4C   0.097
CHARGE   BPH01  N C  -0.041
CHARGE   BPH01  CHD   0.040
CHARGE   BPH01  HHD   0.000
CHARGE   BPH01  C1D   0.062
CHARGE   BPH01  C2D   0.026
CHARGE   BPH01  CMD  -0.291
CHARGE   BPH01 1HMD   0.097
CHARGE   BPH01 2HMD   0.097
CHARGE   BPH01 3HMD   0.097
CHARGE   BPH01  C3D  -0.027
CHARGE   BPH01  CAD   0.213
CHARGE   BPH01  OBD  -0.264
CHARGE   BPH01  CBD  -0.097
CHARGE   BPH01  HBD   0.097
CHARGE   BPH01  CGD   0.700
CHARGE   BPH01  O1D  -0.350
CHARGE   BPH01  O2D  -0.350
CHARGE   BPH01  CED  -0.291
CHARGE   BPH01 1HED   0.097
CHARGE   BPH01 2HED   0.097
CHARGE   BPH01 3HED   0.097
CHARGE   BPH01  C4D   0.101
CHARGE   BPH01  N D  -0.207
CHARGE   BPH01  CHA  -0.066
CHARGE   BPH01  C1A   0.065
CHARGE   BPH01  C2A  -0.097
CHARGE   BPH01  H2A   0.097
CHARGE   BPH01  CAA  -0.194
CHARGE   BPH01 1HAA   0.097
CHARGE   BPH01 2HAA   0.097
CHARGE   BPH01  CBA  -0.194
CHARGE   BPH01 1HBA   0.097
CHARGE   BPH01 2HBA   0.097
CHARGE   BPH01  CGA   0.700
CHARGE   BPH01  O1A  -0.350
CHARGE   BPH01  O2A  -0.350
CHARGE   BPH01  C3A  -0.097
CHARGE   BPH01  H3A   0.097
CHARGE   BPH01  CMA  -0.291
CHARGE   BPH01 1HMA   0.097
CHARGE   BPH01 2HMA   0.097
CHARGE   BPH01 3HMA   0.097
CHARGE   BPH01  C4A   0.086
CHARGE   BPH01  N A  -0.080
CHARGE   BPH01  HNB   0.000
CHARGE   BPH01  HND   0.000
CHARGE   BPH01  H2C   0.097
CHARGE   BPH01  HBD   0.097
#BPH-1---------------------
CHARGE   BPH-1  CHB  -0.016
CHARGE   BPH-1  HHB   0.000
CHARGE   BPH-1  C1B  -0.008
CHARGE   BPH-1  C2B  -0.041
CHARGE   BPH-1  CMB  -0.291
CHARGE   BPH-1 1HMB   0.097
CHARGE   BPH-1 2HMB   0.097
CHARGE   BPH-1 3HMB   0.097
CHARGE   BPH-1  C3B  -0.044
CHARGE   BPH-1  CAB   0.220
CHARGE   BPH-1  CBB  -0.291
CHARGE   BPH-1 1HBB   0.097
CHARGE   BPH-1 2HBB   0.097
CHARGE   BPH-1 3HBB   0.097
CHARGE   BPH-1  OBB  -0.287
CHARGE   BPH-1  C4B  -0.019
CHARGE   BPH-1  N B  -0.208
CHARGE   BPH-1  CHC   0.017
CHARGE   BPH-1  HHC   0.000
CHARGE   BPH-1  C1C  -0.024
CHARGE   BPH-1  C2C  -0.097
CHARGE   BPH-1  H2C   0.097
CHARGE   BPH-1  CMC  -0.291
CHARGE   BPH-1 1HMC   0.097
CHARGE   BPH-1 2HMC   0.097
CHARGE   BPH-1 3HMC   0.097
CHARGE   BPH-1  C3C   0.000
CHARGE   BPH-1  CAC  -0.097
CHARGE   BPH-1  HAC   0.097
CHARGE   BPH-1  CBC  -0.291
CHARGE   BPH-1 1HBC   0.097
CHARGE   BPH-1 2HBC   0.097
CHARGE   BPH-1 3HBC   0.097
CHARGE   BPH-1  C4C  -0.023
CHARGE   BPH-1  N C  -0.054
CHARGE   BPH-1  CHD   0.010
CHARGE   BPH-1  HHD   0.000
CHARGE   BPH-1  C1D  -0.008
CHARGE   BPH-1  C2D  -0.009
CHARGE   BPH-1  CMD  -0.291
CHARGE   BPH-1 1HMD   0.097
CHARGE   BPH-1 2HMD   0.097
CHARGE   BPH-1 3HMD   0.097
CHARGE   BPH-1  C3D  -0.047
CHARGE   BPH-1  CAD   0.213
CHARGE   BPH-1  OBD  -0.269
CHARGE   BPH-1  CBD  -0.097
CHARGE   BPH-1  HBD   0.097
CHARGE   BPH-1  CGD   0.700
CHARGE   BPH-1  O1D  -0.350
CHARGE   BPH-1  O2D  -0.350
CHARGE   BPH-1  CED  -0.291
CHARGE   BPH-1 1HED   0.097
CHARGE   BPH-1 2HED   0.097
CHARGE   BPH-1 3HED   0.097
CHARGE   BPH-1  C4D   0.007
CHARGE   BPH-1  N D  -0.224
CHARGE   BPH-1  CHA  -0.072
CHARGE   BPH-1  C1A   0.008
CHARGE   BPH-1  C2A  -0.097
CHARGE   BPH-1  H2A   0.097
CHARGE   BPH-1  CAA  -0.194
CHARGE   BPH-1 1HAA   0.097
CHARGE   BPH-1 2HAA   0.097
CHARGE   BPH-1  CBA  -0.194
CHARGE   BPH-1 1HBA   0.097
CHARGE   BPH-1 2HBA   0.097
CHARGE   BPH-1  CGA   0.700
CHARGE   BPH-1  O1A  -0.350
CHARGE   BPH-1  O2A  -0.350
CHARGE   BPH-1  C3A  -0.097
CHARGE   BPH-1  H3A   0.097
CHARGE   BPH-1  CMA  -0.291
CHARGE   BPH-1 1HMA   0.097
CHARGE   BPH-1 2HMA   0.097
CHARGE   BPH-1 3HMA   0.097
CHARGE   BPH-1  C4A  -0.022
CHARGE   BPH-1  N A  -0.100
CHARGE   BPH-1  HNB   0.000
CHARGE   BPH-1  HND   0.000
CHARGE   BPH-1  H2C   0.097
CHARGE   BPH-1  HBD   0.097


#4.Rotomer
#23456789A123456789B123456789CEND
